Temperature dependent DFT studies to understand the physiochemical interaction of lithium chloride cluster ions in presence of syringic acid

This work presents the results of the DFT for hydration of lithium ions in present of syringic acid and chloride ion. Herein, lithium ion is bonded to different number of water molecules (0-4) in presence of syringic acid in aqueous system. The stability of the different systems were studied at room temperature (298 K) using the thermodynamic parameters like change in Gibbs energy (Delta G), change in enthalpy (Delta H), change in energy (Delta E), energy of the system (E). Feasibility for the formation of hydrated lithium ion in presence of above moieties is studied using the DFT. Further, the impact of temperature was studied on the stability of each system i.e. at 308 and 318 K. To understand the many bodies interaction, polarization in each system is studied. Authors find that tetrahedral hydrated lithium ion with syringic acid (SA) and chloride ion has the maximum stability based on the enthalpy and Gibbs energy. Even, on changing the temperature i.e. at 308 and 318 K, tetrahedral hydrated lithium ion with SA and chloride ion is most stable. The outcome of the present work highlights the relation between the structures that used explain the intermolecular interaction between the hydration of the lithium ion and syringic acid along with chloride ion as well stability of the hydration of lithium ion. The obtained results may be valuable in determination of lithium ion on interaction with small molecules in aqueous solution. Further, TD-DFT of the stable system was studied. (C) 2020 Elsevier Ltd.

Automated summary

This study presents the results of DFT simulations on the hydration of lithium ions in the presence of syringic acid and chloride ion. It was found that tetrahedral hydrated lithium ion with syringic acid and chloride ion exhibited the highest stability in terms of enthalpy and Gibbs energy, even when the temperature was changed.